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Topic: jobbsse without frozen core for MP2 (Read 6683 times)

I have optimized a structure employing the MP2 approach with the RI but without the frozen core approximation. Now I would like to carry out a bsse calculation employing the jobbsse script of TM (5.91). Regardless it seems that the jobbsse script employs the frozen core approximation because I found following notice in the rimp2.out.A_ghostB file:

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number of orbitals : 76 number of non-frozen orbitals : 74 number of virtual orbitals : 69 number of non-frozen virtual orbitals : 69 number of occupied orbitals : 7 number of non-frozen occupied orbitals : 5

Furthermore, in the control file can always be found after the calculation:

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$freeze implicit core= 4 virt= 0

Before starting the CP-calculation implicit core was set to zero in the control file.

for i in *doif [ -d $i ] ; thencd $ikdg freezecd ..fidoneThis will remove the $freeze keyword from all control files in all subdirectories. Start e.g.

jobbsse -rimp2 -geo

afterwards to do a BSSE corrected geometry optimization with RI-MP2, or

jobsse -rimp2

to start a single-point BSSE calculation for the given structure.

jobbsse in Turbomole 5.9.1 was a little bit complicated to use, jobbsse in Turbomole 5.10 has been partly rewritten and is (in my opinion) much easier to use now. Especially the -setup option runs very nicely in 5.10 since it generates the input files automatically if you do:

call define and enter the geometry menu

say frag and witch it on. Assign the fragment number to each atom.

accept or change the default input, e.g. switch on or off RI-MP2, RI-CC2, DFT, etc.

call jobbsse -setup

change the input in the directories *gosts, monomer*, original and supermol

run jobbsse with the usual options. It will not redo the initial setup-step, and the input files will not be changed